[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate
| Internal ID | 2e58c9a9-e6f4-4c0d-b270-a4e2dbb0fdca |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside triphosphates |
| IUPAC Name | [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate |
| SMILES (Canonical) | C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N |
| SMILES (Isomeric) | C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N |
| InChI | InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 |
| InChI Key | KCPMACXZAITQAX-UUOKFMHZSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C10H18N5O20P5 |
| Molecular Weight | 683.14 g/mol |
| Exact Mass | 682.92332297 g/mol |
| Topological Polar Surface Area (TPSA) | 388.00 Ų |
| XlogP | -8.80 |
| Atomic LogP (AlogP) | -2.10 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/9c509f60-849a-11ee-9ae8-e70d9e91712c.jpg "2D Structure of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5760 | 57.60% |
| Caco-2 | - | 0.8713 | 87.13% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4042 | 40.42% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7273 | 72.73% |
| P-glycoprotein inhibitior | + | 0.6477 | 64.77% |
| P-glycoprotein substrate | - | 0.5789 | 57.89% |
| CYP3A4 substrate | + | 0.5967 | 59.67% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.9382 | 93.82% |
| CYP2C9 inhibition | - | 0.9182 | 91.82% |
| CYP2C19 inhibition | - | 0.9229 | 92.29% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | - | 0.6652 | 66.52% |
| CYP inhibitory promiscuity | - | 0.9737 | 97.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5182 | 51.82% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | - | 0.7660 | 76.60% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.5545 | 55.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3880 | 38.80% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6316 | 63.16% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6143 | 61.43% |
| Acute Oral Toxicity (c) | III | 0.6408 | 64.08% |
| Estrogen receptor binding | + | 0.7324 | 73.24% |
| Androgen receptor binding | + | 0.6079 | 60.79% |
| Thyroid receptor binding | + | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | - | 0.4854 | 48.54% |
| Aromatase binding | + | 0.7112 | 71.12% |
| PPAR gamma | + | 0.6661 | 66.61% |
| Honey bee toxicity | - | 0.7098 | 70.98% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5166 | 51.66% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.35% | 83.82% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 97.19% | 80.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.23% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.95% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.64% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.92% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.24% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.17% | 97.09% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.07% | 95.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.65% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.11% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 38166 |
| LOTUS | LTS0218137 |
| wikiData | Q27102027 |